2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C12H23F3IN3OS — CID 111989366

IUPAC2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)NCC1(SC)CCOCC1.I
InChIInChI=1S/C12H22F3N3OS.HI/c1-16-10(17-6-3-12(13,14)15)18-9-11(20-2)4-7-19-8-5-11;/h3-9H2,1-2H3,(H2,16,17,18);1H
InChIKeyJVIZGSSSFLNFPL-UHFFFAOYSA-N
MW441.30 g/mol
LogP2.63
Rot. Bonds5

About 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 111989366) has the molecular formula C12H23F3IN3OS and a molecular weight of 441.30 g/mol. Its IUPAC name is 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID111989366
Molecular FormulaC12H23F3IN3OS
Molecular Weight441.30 g/mol
Exact Mass441.06
IUPAC Name2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)NCC1(SC)CCOCC1.I
InChIInChI=1S/C12H22F3N3OS.HI/c1-16-10(17-6-3-12(13,14)15)18-9-11(20-2)4-7-19-8-5-11;/h3-9H2,1-2H3,(H2,16,17,18);1H
InChIKeyJVIZGSSSFLNFPL-UHFFFAOYSA-N
XLogP2.63
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.30
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 111989366) is 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is C/N=C(\NCCC(F)(F)F)NCC1(SC)CCOCC1.I.
What is the InChIKey of 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is JVIZGSSSFLNFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3OS.HI/c1-16-10(17-6-3-12(13,14)15)18-9-11(20-2)4-7-19-8-5-11;/h3-9H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 441.30 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 111989366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).